DFT/TD-DFT investigation of novel D–π–A configuration dyes for improving solar cell efficiency

DFT and TD-DFT insights into D-π-A dye designs: Improving efficiency in dye-sensitized solar cells

Transition-metal functionalization of carbon nanotubes enables dual-mode transport and rapid aqueous release of 2-mercaptopyridine: A first-principles study

Design and DFT/TD-DFT study of cyclophosphamide adsorption on pristine and metal-doped B12N12 nanostructures for targeted drug delivery

Encapsulation and surface adsorption of cyclophosphamide on pristine and metal-doped BNNTs: A DFT study of structural and electronic modulation

Unveiling the potential of graphene nanocarriers for Lapachol delivery: a DFT study of adsorption behavior and electronic interactions